2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C13H18N2O3 — CID 15868916

IUPAC2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1cc(=O)n(CCCOC(C)C)c(O)c1C#N
InChIInChI=1S/C13H18N2O3/c1-9(2)18-6-4-5-15-12(16)7-10(3)11(8-14)13(15)17/h7,9,17H,4-6H2,1-3H3
InChIKeyPTPMVSMJQWEBHQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.55
Rot. Bonds5

About 2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 15868916) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
PubChem CID15868916
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1cc(=O)n(CCCOC(C)C)c(O)c1C#N
InChIInChI=1S/C13H18N2O3/c1-9(2)18-6-4-5-15-12(16)7-10(3)11(8-14)13(15)17/h7,9,17H,4-6H2,1-3H3
InChIKeyPTPMVSMJQWEBHQ-UHFFFAOYSA-N
XLogP1.55
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 15868916) is 2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is Cc1cc(=O)n(CCCOC(C)C)c(O)c1C#N.
What is the InChIKey of 2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The InChIKey is PTPMVSMJQWEBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)18-6-4-5-15-12(16)7-10(3)11(8-14)13(15)17/h7,9,17H,4-6H2,1-3H3.
What are the key properties of 2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 250.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-6-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 15868916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).